Publications

20. Integrating Machine Learning and Large Language Models to Advance Exploration of Electrochemical Reaction
Z. Zheng, F. Florit, B. Jin, H. Wu, S.‐C. Li, K. Nandiwale, C. Salazar, J. Mustakis, W. Green, K. F. Jensen Angew. Chem. Int. Ed. 2025, 64 (6), e202418074

19. Large Language Models for Reticular Chemistry
Z. Zheng, N. Rampal, T. Inizan, C. Borgs, J. T. Chayes, O. M. Yaghi
Nat. Rev. Mater. 2025, 10

18. A Geometric Foundation Model for Crystalline Material Discovery
S. Liu, D. Yan, Z. Li, Z. Zheng, O. M. Yaghi, C. Borgs, H. Guo, A. Anandkumar, J. T Chayes NeurlPS, 2024

17. High temperature water adsorption isotherms and ambient temperature water diffusion rates on water harvesting metal-organic frameworks
J. Hastings, T. Lassitter, Z. Zheng, S. Chheda, J. I. Siepmann, L. Gagliardi, O. M. Yaghi, T. G. Glover
J. Phys. Chem. C 2024, 128 (27), 11328–11339

16. Image and Data Mining in Reticular Chemistry Powered by GPT-4V
Z. Zheng, Z. He, O. Khattab, N. Rampal, M. A. Zaharia, C. Borgs, J. T. Chayes, O. M. Yaghi
Digital Discovery 2024, 3(3), 491-501

15. Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal–Organic Frameworks
A. H. Alawadhi, S. Chheda, G. D. Stroscio, Z. Rong, D. Kurandina, H. L. Nguyen, N. Rampal, Z. Zheng, L. Gagliardi, Omar M. Yaghi
J. Am. Chem. Soc. 2024, 146(3), 2160–2166

14. Crystalline Polyphenylene Covalent Organic Frameworks
X. Han, Z. Zhou, K. Wang, Z. Zheng, S. E. Neumann, H. Zhang, T. Ma, O. M. Yaghi
J. Am. Chem. Soc. 2024, 146(1), 89–94

13. Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials
S. Liu, W. Du, Y. Li, Z. Li, Z. Zheng, C. Duan, Z. Ma, O. M. Yaghi, A. Anandkumar, C. Borgs, J. T. Chayes, H. Guo, J. Tang
NeurIPS, 2024, 36

12. Shaping the Water Harvesting Behavior of Metal-Organic Frameworks Aided by Fine-Tuned GPT Models
Z. Zheng, A. H. Alawadhi, S. Chheda, S. E. Neumann, N. Rampal, S. Liu, H. L. Nguyen, Y.-H. Lin, Z. Rong, J. I. Siepmann, L. Gagliardi, A. Anandkumar, C. Borgs, J. T. Chayes, O. M. Yaghi
J. Am. Chem. Soc. 2023, 145 (51), 28284–28295

11. Structural Chemistry of Zeolitic Imidazolate Frameworks
Z. Zheng, Z. Rong, H. L Nguyen, O. M. Yaghi
Inorg. Chem. 2023, 62 (51), 20861–20873.

10. ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs
Z. Zheng, O. Zhang, H. L Nguyen, N. Rampal, A. H. Alawadhi, Z. Rong, T. Head-Gordon, C. Borgs, J. T Chayes, O. M. Yaghi
ACS Cent. Sci. 2023, 9 (11), 2161–2170.

9. Harvesting Water in the Classroom
S. E. Neumann, K. Neumann, Z. Zheng, N. Hanikel, J. Tsao, O. M. Yaghi
J. Chem. Educ. 2023, 100 (11), 4482–4487

8. A GPT-4 Reticular Chemist for Guiding MOF Discovery
Z. Zheng, Z. Rong, N. Rampal, C. Borgs, J. T. Chayes, O. M. Yaghi
Angew. Chem. Int. Ed. 2023, 62, e2023119

7. ChatGPT Chemistry Assistant for Text Mining and the Prediction of MOF Synthesis
Z. Zheng, O. Zhang, C. Borgs, J. T. Chayes, O. M. Yaghi
J. Am. Chem. Soc. 2023, 145 (32), 18048–18062.

6. MOF Water Harvester Produces Water from Death Valley Desert Air in Ambient Sunlight
W. Song, Z. Zheng, A. H. Alawadhi, O. M. Yaghi
Nat. Water 2023, 1, 626-634.

5. Metal-Organic Frameworks with Rod Yttrium Secondary Building Units
Z. Zheng, Z. Rong, O. I. Chen, O. M. Yaghi
Isr. J. Chem. 2023, 63, e202300017

4. Green Synthesis and Scale-Up of MOFs for Water Harvesting from Air
Z. Zheng, A. H. Alawadhi, O. M. Yaghi
Mol. Front. J. 2023, 7, 1–20

3. MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting
N. Hanikel, D. Kurandina, S. Chheda, Z. Zheng, Z. Rong, S. E. Neumann, J. Sauer, J. I. Siepmann, L. Gagliardi, O. M. Yaghi
ACS Cent. Sci. 2023, 9 (3), 551–557

2. High-Yield, Green and Scalable Methods for Producing MOF-303 for Water Harvesting from Desert Air
Z. Zheng, H. L. Nguyen, N. Hanikel, K. K. Li, Z. Zhou, T. Ma, O. M. Yaghi
Nat. Protoc. 2023, 18, 136–156

1. Broadly Tunable Atmospheric Water Harvesting in Multivariate Metal–Organic Frameworks
Z. Zheng, N. Hanikel, H. Lyu, O. M. Yaghi
J. Am. Chem. Soc. 2022, 144 (49), 22669-22675

Book Chapter

Reticular Chemistry and New Materials
O. M. Yaghi, Z. Zheng (Edited By: K. Wüthrich, Feringa B., L Rongy, A De Wit)

Chemistry Challenges of the 21st Century – Proceedings of the 100th Anniversary of the 26th International Solvay Conference on Chemistry

pp 91–96, ISBN 978-9811282317

Editorial

AI and Chemistry in Action: Transforming Crystallization for Scalable Water Harvesting Solutions
Z. Zheng

ACS Cent. Sci. 2024, 10 (12), 2173–2174

Talks

Large Language Model Workshop, Pfizer Worldwide R&D (zoom), Groton, CT, USA (2024)
Dream Chemistry Award, Institute of Physical Chemistry of the PAS, Warsaw, Poland (2024)
MRS National Meeting, Boston, MA, USA (2024)
MIT Nano Explorations Webinar, Massachusetts Institute of Technology (zoom), Cambridge, MA, USA (2024)
Postdoc-to-PI Symposium, Penn State University, University Park, PA, USA (2024)
Chalmers AI in Chemistry Seminar, Chalmers University of Technology (zoom), Göteborg, Sweden (2024)
Kavli Symposium, University of California, Berkeley, CA, USA (2024)
267th ACS National Meeting, New Orleans, LA, USA (2024)
LBNL ABPDU Seminar, Lawrence Berkeley National Laboratory, Emeryville, CA, USA (2024)
EPFL Machine Learning Seminar, École Polytechnique Fédérale de Lausanne (zoom), Lausanne, Switzerland (2023)
EarthTech2023 Symposium, University of California, Berkeley, CA, USA (2023)
Academy 32 Workshop, King Abdulaziz City for Science and Technology (zoom), Riyadh, Saudi Arabia (2023)
BIDMaP Seminar, Bakar Institute of Digital Materials for the Planet, University of California, Berkeley, CA, USA (2023)

Posters

MRS National Meeting, Boston, MA, USA (2024)
AIChE National Meeting, San Diego, CA, USA (2024)
Merck-MBG Biologics and Vaccine Symposium, Cambridge, MA, USA (2024)
268th ACS National Meeting, Denver, CO, USA (2024)
267th ACS National Meeting, New Orleans, LA, USA (2024)
266th ACS National Meeting, San Francisco, CA, USA (2023)
265th ACS National Meeting, Indianapolis, IN, USA (2023)
256th ACS National Meeting, Boston, MA, USA (2018)
ACS Northeast Nanomaterials Meeting, Lake Placid, NY, USA (2018)